alchemiops_nl_cell_list¶
- torch_sim.neighbors.alchemiops.alchemiops_nl_cell_list(positions, cell, pbc, cutoff, system_idx, self_interaction=False)[source]¶
Compute neighbor lists using Alchemiops cell list algorithm.
- Parameters:
positions (Tensor) – Atomic positions tensor [n_atoms, 3]
cell (Tensor) – Unit cell vectors [n_systems, 3, 3] or [3, 3]
pbc (Tensor) – Boolean tensor [n_systems, 3] or [3]
cutoff (Tensor) – Maximum distance (scalar tensor)
system_idx (Tensor) – Tensor [n_atoms] indicating system assignment
self_interaction (bool) – If True, include self-pairs
- Returns:
(mapping, system_mapping, shifts_idx)
- Return type: